A5033046319- Machine Learning in Materials Science
- nanoparticles nucleation surface interactions
- Advanced battery technologies research
- Electrochemical Analysis and Applications
- Electrocatalysts for Energy Conversion
- Catalytic Processes in Materials Science
- Catalysis and Oxidation Reactions
- Theoretical and Computational Physics
- Advancements in Battery Materials
- Gold and Silver Nanoparticles Synthesis and Applications
- CO2 Reduction Techniques and Catalysts
- Advanced Battery Materials and Technologies
- Ionic liquids properties and applications
- Spectroscopy and Quantum Chemical Studies
- Protein Structure and Dynamics
- DNA and Nucleic Acid Chemistry
- Advanced Battery Technologies Research
- Advanced Materials Characterization Techniques
- Thermal Expansion and Ionic Conductivity
- Carbon dioxide utilization in catalysis
- Transition Metal Oxide Nanomaterials
University of Michigan
2019-2023
University of Cambridge
2022
Harvard University Press
2021
Harvard University
2020
Lawrence Berkeley National Laboratory
2020
University of California, Los Angeles
2020
The restructuring of interfaces plays a crucial role in materials science and heterogeneous catalysis. Bimetallic systems, particular, often adopt very different compositions morphologies at surfaces compared to the bulk. For first time, we reveal detailed atomistic picture long-time scale Pd deposited on Ag using microscopy, spectroscopy, novel simulation methods. By developing performing accelerated machine-learning molecular dynamics followed by an automated analysis method, discover...
We predict the structures of neutral gas phase gold clusters $(\mathrm{A}{\mathrm{u}}_{n},n=5\ensuremath{-}13)$ at finite temperatures based on free-energy calculations obtained by replica-exchange ab initio molecular dynamics. The $\mathrm{A}{\mathrm{u}}_{5}\ensuremath{-}\mathrm{A}{\mathrm{u}}_{13}$ are assigned 100 K a comparison experimental far-infrared multiple photon dissociation spectra performed Kr-tagged with theoretical anharmonic IR and calculations. critical cluster size which...
Vanadium redox flow batteries are a promising technology for energy storage, yet the mechanism of kinetically limiting V2+/V3+ reaction remains poorly understood. Here, we elucidate impact anion complexation on kinetics glassy carbon electrode in three common electrolytes: hydrochloric acid, sulfuric and mixed HCl/H2SO4. The ∼2.5 times faster HCl have lower apparent activation energies than those H2SO4 or We also identify presence [V(H2O)4Cl2]+ species by UV–vis spectroscopy. confirm that...
Transition-metal ions regularly undergo charge transfer (CT) by directly interacting with electrodes, and this CT governs the performance of devices for numerous applications like energy storage catalysis. These reactions are deemed inner sphere because they involve direct formation a chemical bond between electrode metal ion. Predicting inner-sphere kinetics on electrodes using simple physicochemical descriptors would aid design electrochemical systems improved kinetics. Herein, we report...
Increasing the accuracy of evaluation ligand-binding energies is one most important tasks current computational biology. Here we explore free energy perturbation (FEP) approaches by comparing performance a “regular” FEP method to using replica exchange enhance sampling on well-defined benchmark. The examination was limited so-called alchemical perturbations which are restricted fragment drug, and therefore, calculation relative rather than absolute binding drug. Overall, our calculations...
Vanadium redox flow batteries suffer from inefficiencies partly due to the kinetics of V2+/V3+ reaction, for which lack mechanistic understanding hinders electrolyte and electrocatalyst design improve reaction rates. Here, we provide insights into in HClO4, H2SO4, HCl, HBr, HI. We identify V2+ V3+ structures these electrolytes using extended X-ray absorption fine structure, UV-vis, density functional theory; this includes hydrated water (i.e., without anion complexation). show that correlate...
Contemporary electrocatalysts for the reduction of CO2 often suffer from low stability, activity, and selectivity, or a combination thereof. Mn-carbonyl complexes represent promising class molecular to CO as they are able promote this reaction at relatively mild overpotentials, whereby rare-earth metals not required. The electronic geometric structure center these is precisely known can be tuned via ligand modifications. However, characteristics that required achieve high catalytic turnover...
Halide-induced rate enhancements are correlated with the desorption barriers of aqueous metal–anion complexes on electrodes, which can guide electrode and electrolyte selection to enhance redox kinetics metal ion charge transfer reactions.
Restructuring of interfaces plays a crucial role in materials science and heterogeneous catalysis. Bimetallic systems, particular, often adopt very different composition morphology at surfaces compared to the bulk. For first time, we reveal detailed atomistic picture long-timescale restructuring Pd deposited on Ag, using microscopy, spectroscopy, novel simulation methods. By developing performing accelerated machine-learning molecular dynamics followed by an automated analysis method,...
Energy demand is increasing due to the world’s growing population and rising quality of life, accompanied by CO 2 emissions. A shift towards renewable energy sources like solar wind needed sustainably meet our requirements. However, intermittent nature resources creates need for storage technologies, which would store excess then supply this stored when it needed. Pumped hydroelectric most used electrical method, but limited specific geographical regions, leading a push development redox...
Restructuring of interface plays a crucial role in materials science and heterogeneous catalysis. Bimetallic systems, particular, often adopt very different composition morphology at surfaces compared to the bulk. For first time, we reveal detailed atomistic picture long-timescale restructuring Pd deposited on Ag, using microscopy, spectroscopy, novel simulation methods. Encapsulation by Ag always precedes layer-by-layer dissolution Pd, resulting significant migration out surface extensive...
Restructuring of interface plays a crucial role in materials science and heterogeneous catalysis. Bimetallic systems, particular, often adopt very different composition morphology at surfaces compared to the bulk. For first time, we reveal detailed atomistic picture long-timescale restructuring Pd deposited on Ag, using microscopy, spectroscopy, novel simulation methods. Encapsulation by Ag always precedes layer-by-layer dissolution Pd, resulting significant migration out surface extensive...
Restructuring of interface plays a crucial role in materials science and heterogeneous catalysis. Bimetallic systems, particular, often adopt very different composition morphology at surfaces compared to the bulk. For first time, we reveal detailed atomistic picture long-timescale restructuring Pd deposited on Ag, using microscopy, spectroscopy, novel simulation methods. Encapsulation by Ag always precedes layer-by-layer dissolution Pd, resulting significant migration out surface extensive...
Restructuring of interfaces plays a crucial role in materials science and heterogeneous catalysis. Bimetallic systems, particular, often adopt very different composition morphology at surfaces compared to the bulk. For first time, we reveal detailed atomistic picture long-timescale restructuring Pd deposited on Ag, using microscopy, spectroscopy, novel simulation methods. By developing performing accelerated machine-learning molecular dynamics followed by an automated analysis method,...
Integrating intermittent renewables like solar and wind to meet rising energy demand has necessitated the development of low-cost storage technologies flow batteries for ensuring grid reliability. Aqueous redox (RFBs) are a promising technology storing on large scale releasing it based demand. RFBs store in different oxidation states species dissolved electrolytes, which undergo charge transfer by accepting or donating electrons electrodes’ surface release electricity. Several aqueous 3d...